N-[(2S)-1-hydroxypropan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 217591
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](CO)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: OC[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C
• InChI: InChI=1S/C22H29NO6/c1-12(11-24)23-18(25)7-6-14-13(2)19-17(27-5)10-16-15(20(19)28-21(14)26)8-9-22(3,4)29-16/h10,12,24H,6-9,11H2,1-5H3,(H,23,25)/t12-/m0/s1
• InChIKey: NKNCMHRBFCRKGP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxypropan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-[(2S)-1-hydroxypropan-2-yl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164273501
• PubChem CID: 16407590

理论计算性质

• Acid pKa: 14.675083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0566723
• LogD (pH = 7.4): 2.056673
• Log P: 2.056673
• 摩尔折射率: 108.3791 cm^3
• 极化性: 42.050877 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds